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PUBCHEM-ZINC05455749

 MMsINC code: MMs03274571
Type: Ionized
Formula: C6H16NO+
SMILES:   OC(C[NH2+]C(C)C)C
InChI:   InChI=1/C6H15NO/c1-5(2)7-4-6(3)8/h5-8H,4H2,1-3H3/p+1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.9083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -0.11218  SlogP: -0.661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988422  Sterimol/B1: 2.33375  Sterimol/B2: 2.83899  Sterimol/B3: 3.07461
  Sterimol/B4: 4.89636  Sterimol/L: 10.6992 
 
 Surface and Volume Properties
  Accessible surface: 335.296  Positive charged surface: 264.079  Negative charged surface: 71.2174  Volume: 141.875
  Hydrophobic surface: 218.752  Hydrophilic surface: 116.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03274570
PUBCHEM-ZINC05455749